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1. Unfolding band-structure calculations allow for an intuitive visualization of how bands couple to external symmetry breakers like lattice distortions or defects. 2. These calculations help explain how hyperdoped sulfur in silicon leads to metallic behavior through the emergence of a highly dispersive defect band merging with the conduction band. 3. The calculations provide insight into the effect of varying sulfur concentration on the electronic structure of sulfur-doped silicon.

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? V. Sulfur-doping effects on Si ? VI. Conclusion: 1. Unfolding band-structures allow an intuitive visualization of each band¡¯s coupling to the external symmetry breakers (eg. lattice distortion, defects, etc.) 2. Hyperdoped-sulfur-induced metallic silicon (Black-silicon) attributed to highly dispersive defect band that merges with the conduction bands can be understood in terms of our unfolding band-structures calculation. ? VII. Reference: [1] Wei Ku (î™Íþ), Tom Berlijn,and Chi-Cheng Lee (ÀÕý) Phys. Rev. Lett. 104, 216401 (2010) [2] P. B. Allen, T. Berlijn,D. A. Casavant, and J. M. Soler Phys. Rev. B 87, 085322 (2013) [3] Nicola Marzari and David Vanderbilt Phys. Rev. B 56, 12847¨C12865 (1997) Unfolded First-Principles Bandstructure Calculations of Sulfur Hyperdoped Silicon Pure Si 6.25 % S-doped Si 1.85 % S-doped Si C Ge Shift 0.2A along (1,1,1) Dian-Wei Lin, Ling-Yan Chen and Hung-Chung Hsueh Department of Physics, Tamkang University, Tamsui, New Taipei City 25137 ¡­. bulk ¡­. bulk ¡­. bulk -1.5 -1.0 -0.5 0 0.5 1.0 1.5 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S X4 6.25 % S-doped Si -15 -10 -5 0 5 X4 ¡­. bulk 0 0 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S 1.85 % S-doped Si -15 -10 -5 0 5 -1.5 -1.0 -0.5 0 0.5 1.0 1.5 X4 ¡­. bulk 0 0 Si S s of S p of S Si(near S) s of S p of S Si(near S)

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Posterv3.3

  • 1. ? V. Sulfur-doping effects on Si ? VI. Conclusion: 1. Unfolding band-structures allow an intuitive visualization of each band¡¯s coupling to the external symmetry breakers (eg. lattice distortion, defects, etc.) 2. Hyperdoped-sulfur-induced metallic silicon (Black-silicon) attributed to highly dispersive defect band that merges with the conduction bands can be understood in terms of our unfolding band-structures calculation. ? VII. Reference: [1] Wei Ku (î™Íþ), Tom Berlijn,and Chi-Cheng Lee (ÀÕý) Phys. Rev. Lett. 104, 216401 (2010) [2] P. B. Allen, T. Berlijn,D. A. Casavant, and J. M. Soler Phys. Rev. B 87, 085322 (2013) [3] Nicola Marzari and David Vanderbilt Phys. Rev. B 56, 12847¨C12865 (1997) Unfolded First-Principles Bandstructure Calculations of Sulfur Hyperdoped Silicon Pure Si 6.25 % S-doped Si 1.85 % S-doped Si C Ge Shift 0.2A along (1,1,1) Dian-Wei Lin, Ling-Yan Chen and Hung-Chung Hsueh Department of Physics, Tamkang University, Tamsui, New Taipei City 25137 ¡­. bulk ¡­. bulk ¡­. bulk -1.5 -1.0 -0.5 0 0.5 1.0 1.5 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S X4 6.25 % S-doped Si -15 -10 -5 0 5 X4 ¡­. bulk 0 0 Si Si(near S) s of Si(near S) p of Si(near S) S s of S p of S 1.85 % S-doped Si -15 -10 -5 0 5 -1.5 -1.0 -0.5 0 0.5 1.0 1.5 X4 ¡­. bulk 0 0 Si S s of S p of S Si(near S) s of S p of S Si(near S)